USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 23 SER OG : rot -166:sc= -0.603 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.254 (180deg=-0.254) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 152:sc= -0.254 (180deg=-0.89) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 1.25 (180deg=1.12) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 78:sc= 0.994 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -113:sc= 1.35 (180deg=-1.12) USER MOD Single : A 31 ASN : amide:sc= -2.33! C(o=-2.3!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.275 3.266 3.584 1.00 0.00 N ATOM 2 CA GLY A 1 4.478 4.302 2.589 1.00 0.00 C ATOM 3 C GLY A 1 5.053 3.782 1.283 1.00 0.00 C ATOM 4 O GLY A 1 4.795 4.342 0.220 1.00 0.00 O ATOM 0 H2 GLY A 1 3.881 3.688 4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.526 4.793 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.148 5.060 2.996 1.00 0.00 H new ATOM 8 N SER A 2 5.842 2.721 1.353 1.00 0.00 N ATOM 9 CA SER A 2 6.458 2.155 0.160 1.00 0.00 C ATOM 10 C SER A 2 5.576 1.081 -0.476 1.00 0.00 C ATOM 11 O SER A 2 5.519 -0.055 -0.003 1.00 0.00 O ATOM 12 CB SER A 2 7.826 1.579 0.515 1.00 0.00 C ATOM 13 OG SER A 2 8.638 2.558 1.136 1.00 0.00 O ATOM 0 H SER A 2 6.071 2.235 2.220 1.00 0.00 H new ATOM 0 HA SER A 2 6.577 2.953 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.704 0.725 1.181 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.316 1.212 -0.387 1.00 0.00 H new ATOM 0 HG SER A 2 9.509 2.168 1.357 1.00 0.00 H new ATOM 19 N ILE A 3 4.894 1.447 -1.557 1.00 0.00 N ATOM 20 CA ILE A 3 4.012 0.520 -2.269 1.00 0.00 C ATOM 21 C ILE A 3 4.788 -0.681 -2.840 1.00 0.00 C ATOM 22 O ILE A 3 4.444 -1.828 -2.550 1.00 0.00 O ATOM 23 CB ILE A 3 3.226 1.219 -3.416 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.211 2.230 -2.868 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.514 0.191 -4.284 1.00 0.00 C ATOM 26 CD1 ILE A 3 2.818 3.547 -2.431 1.00 0.00 C ATOM 0 H ILE A 3 4.934 2.382 -1.963 1.00 0.00 H new ATOM 0 HA ILE A 3 3.297 0.160 -1.529 1.00 0.00 H new ATOM 0 HB ILE A 3 3.951 1.759 -4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.461 2.425 -3.634 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.692 1.783 -2.020 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.971 0.701 -5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.247 -0.486 -4.722 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.813 -0.378 -3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.032 4.203 -2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.547 3.367 -1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.312 4.019 -3.280 1.00 0.00 H new ATOM 38 N PRO A 4 5.841 -0.447 -3.664 1.00 0.00 N ATOM 39 CA PRO A 4 6.633 -1.534 -4.267 1.00 0.00 C ATOM 40 C PRO A 4 7.246 -2.477 -3.236 1.00 0.00 C ATOM 41 O PRO A 4 7.462 -3.652 -3.516 1.00 0.00 O ATOM 42 CB PRO A 4 7.738 -0.799 -5.033 1.00 0.00 C ATOM 43 CG PRO A 4 7.189 0.560 -5.284 1.00 0.00 C ATOM 44 CD PRO A 4 6.338 0.879 -4.090 1.00 0.00 C ATOM 0 HA PRO A 4 6.008 -2.173 -4.891 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.658 -0.752 -4.451 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.977 -1.308 -5.967 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.989 1.291 -5.401 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.601 0.582 -6.201 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.915 1.365 -3.303 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.520 1.552 -4.347 1.00 0.00 H new ATOM 52 N ALA A 5 7.529 -1.952 -2.051 1.00 0.00 N ATOM 53 CA ALA A 5 8.123 -2.748 -0.985 1.00 0.00 C ATOM 54 C ALA A 5 7.160 -3.821 -0.486 1.00 0.00 C ATOM 55 O ALA A 5 7.570 -4.937 -0.181 1.00 0.00 O ATOM 56 CB ALA A 5 8.562 -1.855 0.165 1.00 0.00 C ATOM 0 H ALA A 5 7.357 -0.978 -1.804 1.00 0.00 H new ATOM 0 HA ALA A 5 8.999 -3.250 -1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.003 -2.466 0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.299 -1.137 -0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.698 -1.321 0.561 1.00 0.00 H new ATOM 62 N CYS A 6 5.883 -3.475 -0.399 1.00 0.00 N ATOM 63 CA CYS A 6 4.879 -4.421 0.067 1.00 0.00 C ATOM 64 C CYS A 6 4.461 -5.362 -1.058 1.00 0.00 C ATOM 65 O CYS A 6 4.438 -6.581 -0.887 1.00 0.00 O ATOM 66 CB CYS A 6 3.658 -3.687 0.622 1.00 0.00 C ATOM 67 SG CYS A 6 2.571 -4.735 1.636 1.00 0.00 S ATOM 0 H CYS A 6 5.520 -2.554 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 6 5.321 -5.013 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.995 -2.842 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.082 -3.279 -0.209 1.00 0.00 H new ATOM 72 N GLY A 7 4.135 -4.791 -2.213 1.00 0.00 N ATOM 73 CA GLY A 7 3.730 -5.593 -3.356 1.00 0.00 C ATOM 74 C GLY A 7 2.283 -6.055 -3.291 1.00 0.00 C ATOM 75 O GLY A 7 1.595 -6.084 -4.313 1.00 0.00 O ATOM 0 H GLY A 7 4.144 -3.785 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.877 -5.013 -4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.379 -6.466 -3.425 1.00 0.00 H new ATOM 79 N GLU A 8 1.825 -6.434 -2.099 1.00 0.00 N ATOM 80 CA GLU A 8 0.459 -6.915 -1.910 1.00 0.00 C ATOM 81 C GLU A 8 -0.565 -5.891 -2.399 1.00 0.00 C ATOM 82 O GLU A 8 -0.478 -4.702 -2.091 1.00 0.00 O ATOM 83 CB GLU A 8 0.202 -7.248 -0.436 1.00 0.00 C ATOM 84 CG GLU A 8 -1.175 -7.850 -0.191 1.00 0.00 C ATOM 85 CD GLU A 8 -1.444 -8.171 1.266 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.560 -7.942 2.115 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.559 -8.657 1.565 1.00 0.00 O ATOM 0 H GLU A 8 2.384 -6.417 -1.246 1.00 0.00 H new ATOM 0 HA GLU A 8 0.346 -7.822 -2.504 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.964 -7.946 -0.089 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.306 -6.341 0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.935 -7.155 -0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.274 -8.762 -0.780 1.00 0.00 H new ATOM 94 N SER A 9 -1.529 -6.366 -3.171 1.00 0.00 N ATOM 95 CA SER A 9 -2.572 -5.514 -3.714 1.00 0.00 C ATOM 96 C SER A 9 -3.770 -5.450 -2.763 1.00 0.00 C ATOM 97 O SER A 9 -4.181 -6.469 -2.199 1.00 0.00 O ATOM 98 CB SER A 9 -3.000 -6.051 -5.078 1.00 0.00 C ATOM 99 OG SER A 9 -1.867 -6.331 -5.881 1.00 0.00 O ATOM 0 H SER A 9 -1.610 -7.347 -3.437 1.00 0.00 H new ATOM 0 HA SER A 9 -2.183 -4.502 -3.829 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.594 -6.956 -4.949 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.636 -5.321 -5.579 1.00 0.00 H new ATOM 0 HG SER A 9 -2.159 -6.676 -6.751 1.00 0.00 H new ATOM 105 N CYS A 10 -4.333 -4.261 -2.594 1.00 0.00 N ATOM 106 CA CYS A 10 -5.485 -4.086 -1.723 1.00 0.00 C ATOM 107 C CYS A 10 -6.724 -3.726 -2.539 1.00 0.00 C ATOM 108 O CYS A 10 -6.724 -2.756 -3.294 1.00 0.00 O ATOM 109 CB CYS A 10 -5.203 -3.018 -0.656 1.00 0.00 C ATOM 110 SG CYS A 10 -4.722 -1.385 -1.308 1.00 0.00 S ATOM 0 H CYS A 10 -4.011 -3.406 -3.048 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.676 -5.030 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.094 -2.898 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.409 -3.380 -0.002 1.00 0.00 H new ATOM 115 N PHE A 11 -7.769 -4.530 -2.395 1.00 0.00 N ATOM 116 CA PHE A 11 -9.014 -4.317 -3.128 1.00 0.00 C ATOM 117 C PHE A 11 -9.848 -3.203 -2.496 1.00 0.00 C ATOM 118 O PHE A 11 -10.374 -2.337 -3.187 1.00 0.00 O ATOM 119 CB PHE A 11 -9.825 -5.614 -3.164 1.00 0.00 C ATOM 120 CG PHE A 11 -11.150 -5.480 -3.858 1.00 0.00 C ATOM 121 CD1 PHE A 11 -11.218 -5.077 -5.182 1.00 0.00 C ATOM 122 CD2 PHE A 11 -12.327 -5.752 -3.182 1.00 0.00 C ATOM 123 CE1 PHE A 11 -12.438 -4.951 -5.820 1.00 0.00 C ATOM 124 CE2 PHE A 11 -13.550 -5.628 -3.813 1.00 0.00 C ATOM 125 CZ PHE A 11 -13.605 -5.226 -5.134 1.00 0.00 C ATOM 0 H PHE A 11 -7.781 -5.340 -1.775 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.760 -4.016 -4.144 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.239 -6.384 -3.665 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.993 -5.955 -2.143 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.308 -4.859 -5.721 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.289 -6.065 -2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.479 -4.638 -6.853 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.461 -5.845 -3.275 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.559 -5.127 -5.630 1.00 0.00 H new ATOM 135 N LYS A 12 -9.974 -3.244 -1.179 1.00 0.00 N ATOM 136 CA LYS A 12 -10.754 -2.250 -0.454 1.00 0.00 C ATOM 137 C LYS A 12 -10.315 -2.216 1.006 1.00 0.00 C ATOM 138 O LYS A 12 -11.099 -2.481 1.921 1.00 0.00 O ATOM 139 CB LYS A 12 -12.258 -2.553 -0.561 1.00 0.00 C ATOM 140 CG LYS A 12 -12.653 -3.920 -0.021 1.00 0.00 C ATOM 141 CD LYS A 12 -14.158 -4.045 0.131 1.00 0.00 C ATOM 142 CE LYS A 12 -14.520 -5.141 1.121 1.00 0.00 C ATOM 143 NZ LYS A 12 -13.981 -4.854 2.481 1.00 0.00 N ATOM 0 H LYS A 12 -9.545 -3.956 -0.588 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.577 -1.271 -0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.812 -1.786 -0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.558 -2.486 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.288 -4.697 -0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.174 -4.083 0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.573 -3.095 0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.607 -4.263 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.604 -5.241 1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.128 -6.095 0.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.589 -5.301 3.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.017 -5.235 2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.961 -3.826 2.637 1.00 0.00 H new ATOM 157 N GLY A 13 -9.047 -1.907 1.211 1.00 0.00 N ATOM 158 CA GLY A 13 -8.511 -1.861 2.553 1.00 0.00 C ATOM 159 C GLY A 13 -8.222 -3.246 3.087 1.00 0.00 C ATOM 160 O GLY A 13 -8.656 -3.609 4.175 1.00 0.00 O ATOM 0 H GLY A 13 -8.379 -1.687 0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.595 -1.270 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.219 -1.358 3.211 1.00 0.00 H new ATOM 164 N LYS A 14 -7.484 -4.021 2.307 1.00 0.00 N ATOM 165 CA LYS A 14 -7.122 -5.365 2.679 1.00 0.00 C ATOM 166 C LYS A 14 -5.621 -5.523 2.499 1.00 0.00 C ATOM 167 O LYS A 14 -5.101 -5.334 1.400 1.00 0.00 O ATOM 168 CB LYS A 14 -7.920 -6.364 1.818 1.00 0.00 C ATOM 169 CG LYS A 14 -7.561 -7.831 2.021 1.00 0.00 C ATOM 170 CD LYS A 14 -6.229 -8.150 1.378 1.00 0.00 C ATOM 171 CE LYS A 14 -5.956 -9.642 1.304 1.00 0.00 C ATOM 172 NZ LYS A 14 -4.627 -9.933 0.700 1.00 0.00 N ATOM 0 H LYS A 14 -7.123 -3.728 1.399 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.366 -5.567 3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.981 -6.234 2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.772 -6.113 0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.519 -8.056 3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.338 -8.463 1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.206 -7.730 0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.432 -7.667 1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.001 -10.070 2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.736 -10.125 0.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.534 -10.957 0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.542 -9.434 -0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.876 -9.612 1.343 1.00 0.00 H new ATOM 186 N CYS A 15 -4.942 -5.865 3.578 1.00 0.00 N ATOM 187 CA CYS A 15 -3.507 -6.051 3.571 1.00 0.00 C ATOM 188 C CYS A 15 -3.124 -7.049 4.655 1.00 0.00 C ATOM 189 O CYS A 15 -3.504 -6.888 5.814 1.00 0.00 O ATOM 190 CB CYS A 15 -2.796 -4.721 3.829 1.00 0.00 C ATOM 191 SG CYS A 15 -3.170 -3.397 2.625 1.00 0.00 S ATOM 0 H CYS A 15 -5.375 -6.022 4.488 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.203 -6.428 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.064 -4.371 4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.720 -4.896 3.831 1.00 0.00 H new ATOM 196 N TYR A 16 -2.386 -8.076 4.277 1.00 0.00 N ATOM 197 CA TYR A 16 -1.954 -9.098 5.218 1.00 0.00 C ATOM 198 C TYR A 16 -0.564 -8.778 5.737 1.00 0.00 C ATOM 199 O TYR A 16 -0.242 -9.057 6.892 1.00 0.00 O ATOM 200 CB TYR A 16 -1.965 -10.481 4.560 1.00 0.00 C ATOM 201 CG TYR A 16 -3.335 -11.126 4.501 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.494 -10.360 4.531 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.465 -12.507 4.422 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.741 -10.950 4.481 1.00 0.00 C ATOM 205 CE2 TYR A 16 -4.710 -13.104 4.371 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.843 -12.321 4.400 1.00 0.00 C ATOM 207 OH TYR A 16 -7.084 -12.909 4.342 1.00 0.00 O ATOM 0 H TYR A 16 -2.070 -8.227 3.319 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.651 -9.110 6.056 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.573 -10.393 3.547 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.289 -11.138 5.108 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.418 -9.285 4.595 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.579 -13.124 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.632 -10.340 4.505 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.794 -14.179 4.309 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.983 -13.882 4.287 1.00 0.00 H new ATOM 217 N THR A 17 0.254 -8.201 4.868 1.00 0.00 N ATOM 218 CA THR A 17 1.616 -7.844 5.218 1.00 0.00 C ATOM 219 C THR A 17 1.637 -6.768 6.311 1.00 0.00 C ATOM 220 O THR A 17 1.161 -5.640 6.113 1.00 0.00 O ATOM 221 CB THR A 17 2.379 -7.352 3.976 1.00 0.00 C ATOM 222 OG1 THR A 17 2.101 -8.218 2.866 1.00 0.00 O ATOM 223 CG2 THR A 17 3.880 -7.326 4.236 1.00 0.00 C ATOM 0 H THR A 17 -0.007 -7.970 3.909 1.00 0.00 H new ATOM 0 HA THR A 17 2.110 -8.736 5.604 1.00 0.00 H new ATOM 0 HB THR A 17 2.049 -6.339 3.747 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.216 -8.009 2.501 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.398 -6.975 3.343 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.094 -6.654 5.067 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.224 -8.330 4.483 1.00 0.00 H new ATOM 231 N PRO A 18 2.186 -7.107 7.491 1.00 0.00 N ATOM 232 CA PRO A 18 2.259 -6.185 8.623 1.00 0.00 C ATOM 233 C PRO A 18 2.996 -4.900 8.275 1.00 0.00 C ATOM 234 O PRO A 18 4.093 -4.922 7.707 1.00 0.00 O ATOM 235 CB PRO A 18 3.030 -6.965 9.688 1.00 0.00 C ATOM 236 CG PRO A 18 2.879 -8.398 9.307 1.00 0.00 C ATOM 237 CD PRO A 18 2.764 -8.423 7.810 1.00 0.00 C ATOM 0 HA PRO A 18 1.267 -5.872 8.947 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.079 -6.671 9.709 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.627 -6.777 10.683 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.736 -8.982 9.641 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.995 -8.834 9.773 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.735 -8.561 7.335 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.123 -9.237 7.470 1.00 0.00 H new ATOM 245 N GLY A 19 2.384 -3.779 8.617 1.00 0.00 N ATOM 246 CA GLY A 19 2.982 -2.494 8.336 1.00 0.00 C ATOM 247 C GLY A 19 2.486 -1.897 7.035 1.00 0.00 C ATOM 248 O GLY A 19 2.739 -0.727 6.751 1.00 0.00 O ATOM 0 H GLY A 19 1.479 -3.737 9.086 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.763 -1.808 9.154 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.066 -2.603 8.293 1.00 0.00 H new ATOM 252 N CYS A 20 1.786 -2.691 6.236 1.00 0.00 N ATOM 253 CA CYS A 20 1.271 -2.199 4.971 1.00 0.00 C ATOM 254 C CYS A 20 -0.115 -1.594 5.137 1.00 0.00 C ATOM 255 O CYS A 20 -0.929 -2.068 5.931 1.00 0.00 O ATOM 256 CB CYS A 20 1.223 -3.307 3.926 1.00 0.00 C ATOM 257 SG CYS A 20 2.839 -4.039 3.525 1.00 0.00 S ATOM 0 H CYS A 20 1.565 -3.666 6.440 1.00 0.00 H new ATOM 0 HA CYS A 20 1.954 -1.422 4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.560 -4.095 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.783 -2.908 3.012 1.00 0.00 H new ATOM 262 N SER A 21 -0.371 -0.552 4.372 1.00 0.00 N ATOM 263 CA SER A 21 -1.647 0.137 4.389 1.00 0.00 C ATOM 264 C SER A 21 -2.088 0.430 2.957 1.00 0.00 C ATOM 265 O SER A 21 -1.251 0.703 2.096 1.00 0.00 O ATOM 266 CB SER A 21 -1.533 1.430 5.200 1.00 0.00 C ATOM 267 OG SER A 21 -0.375 2.161 4.829 1.00 0.00 O ATOM 0 H SER A 21 0.304 -0.157 3.717 1.00 0.00 H new ATOM 0 HA SER A 21 -2.397 -0.496 4.862 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.421 2.043 5.042 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.494 1.194 6.264 1.00 0.00 H new ATOM 0 HG SER A 21 -0.324 2.984 5.359 1.00 0.00 H new ATOM 273 N CYS A 22 -3.388 0.353 2.699 1.00 0.00 N ATOM 274 CA CYS A 22 -3.927 0.603 1.362 1.00 0.00 C ATOM 275 C CYS A 22 -3.858 2.098 1.034 1.00 0.00 C ATOM 276 O CYS A 22 -4.873 2.789 1.012 1.00 0.00 O ATOM 277 CB CYS A 22 -5.371 0.094 1.277 1.00 0.00 C ATOM 278 SG CYS A 22 -6.019 -0.098 -0.419 1.00 0.00 S ATOM 0 H CYS A 22 -4.093 0.119 3.398 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.326 0.065 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.432 -0.868 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.017 0.783 1.821 1.00 0.00 H new ATOM 283 N SER A 23 -2.639 2.585 0.823 1.00 0.00 N ATOM 284 CA SER A 23 -2.390 3.991 0.536 1.00 0.00 C ATOM 285 C SER A 23 -2.972 4.420 -0.811 1.00 0.00 C ATOM 286 O SER A 23 -3.375 5.571 -0.976 1.00 0.00 O ATOM 287 CB SER A 23 -0.885 4.261 0.572 1.00 0.00 C ATOM 288 OG SER A 23 -0.316 3.783 1.781 1.00 0.00 O ATOM 0 H SER A 23 -1.795 2.013 0.847 1.00 0.00 H new ATOM 0 HA SER A 23 -2.892 4.581 1.303 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.404 3.777 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.701 5.331 0.476 1.00 0.00 H new ATOM 0 HG SER A 23 0.585 4.154 1.887 1.00 0.00 H new ATOM 294 N LYS A 24 -3.019 3.504 -1.773 1.00 0.00 N ATOM 295 CA LYS A 24 -3.557 3.827 -3.083 1.00 0.00 C ATOM 296 C LYS A 24 -4.030 2.577 -3.810 1.00 0.00 C ATOM 297 O LYS A 24 -3.249 1.680 -4.115 1.00 0.00 O ATOM 298 CB LYS A 24 -2.520 4.566 -3.938 1.00 0.00 C ATOM 299 CG LYS A 24 -1.189 3.839 -4.073 1.00 0.00 C ATOM 300 CD LYS A 24 -0.394 4.351 -5.262 1.00 0.00 C ATOM 301 CE LYS A 24 -1.115 4.068 -6.572 1.00 0.00 C ATOM 302 NZ LYS A 24 -0.369 4.595 -7.747 1.00 0.00 N ATOM 0 H LYS A 24 -2.694 2.543 -1.669 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.414 4.482 -2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.935 4.728 -4.933 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.341 5.549 -3.503 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.607 3.971 -3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.367 2.770 -4.186 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.231 5.424 -5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.588 3.879 -5.276 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.254 2.993 -6.684 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.108 4.516 -6.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.896 4.380 -8.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.258 5.625 -7.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.569 4.149 -7.791 1.00 0.00 H new ATOM 316 N TYR A 25 -5.317 2.547 -4.095 1.00 0.00 N ATOM 317 CA TYR A 25 -5.937 1.436 -4.800 1.00 0.00 C ATOM 318 C TYR A 25 -5.298 1.253 -6.180 1.00 0.00 C ATOM 319 O TYR A 25 -5.039 2.233 -6.885 1.00 0.00 O ATOM 320 CB TYR A 25 -7.437 1.725 -4.935 1.00 0.00 C ATOM 321 CG TYR A 25 -8.224 0.683 -5.705 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.446 -0.582 -5.179 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.743 0.972 -6.961 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.164 -1.530 -5.884 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.463 0.029 -7.670 1.00 0.00 C ATOM 326 CZ TYR A 25 -9.669 -1.220 -7.127 1.00 0.00 C ATOM 327 OH TYR A 25 -10.384 -2.164 -7.830 1.00 0.00 O ATOM 0 H TYR A 25 -5.966 3.293 -3.845 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.788 0.512 -4.241 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.865 1.817 -3.937 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.563 2.690 -5.426 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.052 -0.829 -4.204 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.581 1.950 -7.390 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.328 -2.510 -5.461 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.862 0.270 -8.644 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.671 -1.786 -8.687 1.00 0.00 H new ATOM 337 N PRO A 26 -5.008 0.002 -6.580 1.00 0.00 N ATOM 338 CA PRO A 26 -5.280 -1.198 -5.805 1.00 0.00 C ATOM 339 C PRO A 26 -4.023 -1.814 -5.182 1.00 0.00 C ATOM 340 O PRO A 26 -3.873 -3.034 -5.165 1.00 0.00 O ATOM 341 CB PRO A 26 -5.809 -2.118 -6.903 1.00 0.00 C ATOM 342 CG PRO A 26 -5.049 -1.718 -8.142 1.00 0.00 C ATOM 343 CD PRO A 26 -4.411 -0.370 -7.861 1.00 0.00 C ATOM 0 HA PRO A 26 -5.942 -1.018 -4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -5.639 -3.166 -6.656 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.883 -1.993 -7.040 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.289 -2.461 -8.384 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -5.718 -1.656 -9.000 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.325 -0.440 -7.797 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -4.638 0.357 -8.641 1.00 0.00 H new ATOM 351 N LEU A 27 -3.110 -0.989 -4.693 1.00 0.00 N ATOM 352 CA LEU A 27 -1.876 -1.500 -4.113 1.00 0.00 C ATOM 353 C LEU A 27 -1.669 -1.055 -2.679 1.00 0.00 C ATOM 354 O LEU A 27 -1.900 0.100 -2.318 1.00 0.00 O ATOM 355 CB LEU A 27 -0.687 -1.076 -4.964 1.00 0.00 C ATOM 356 CG LEU A 27 -0.647 -1.729 -6.335 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.259 -0.953 -7.277 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.188 -3.175 -6.222 1.00 0.00 C ATOM 0 H LEU A 27 -3.197 0.027 -4.685 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.959 -2.587 -4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.710 0.007 -5.089 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.233 -1.316 -4.431 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.656 -1.717 -6.748 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.272 -1.439 -8.252 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.114 0.065 -7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.270 -0.928 -6.871 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.165 -3.628 -7.213 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.810 -3.207 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.880 -3.728 -5.586 1.00 0.00 H new ATOM 370 N CYS A 28 -1.205 -1.988 -1.875 1.00 0.00 N ATOM 371 CA CYS A 28 -0.928 -1.724 -0.477 1.00 0.00 C ATOM 372 C CYS A 28 0.510 -1.234 -0.337 1.00 0.00 C ATOM 373 O CYS A 28 1.401 -1.683 -1.059 1.00 0.00 O ATOM 374 CB CYS A 28 -1.159 -2.976 0.369 1.00 0.00 C ATOM 375 SG CYS A 28 -1.348 -2.638 2.146 1.00 0.00 S ATOM 0 H CYS A 28 -1.010 -2.945 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.608 -0.953 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.052 -3.486 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.322 -3.659 0.226 1.00 0.00 H new ATOM 380 N ALA A 29 0.726 -0.294 0.562 1.00 0.00 N ATOM 381 CA ALA A 29 2.047 0.275 0.760 1.00 0.00 C ATOM 382 C ALA A 29 2.641 -0.098 2.107 1.00 0.00 C ATOM 383 O ALA A 29 2.008 0.075 3.148 1.00 0.00 O ATOM 384 CB ALA A 29 1.987 1.786 0.627 1.00 0.00 C ATOM 0 H ALA A 29 0.003 0.093 1.169 1.00 0.00 H new ATOM 0 HA ALA A 29 2.696 -0.141 -0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.982 2.204 0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.629 2.050 -0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.307 2.190 1.376 1.00 0.00 H new ATOM 390 N LYS A 30 3.877 -0.564 2.077 1.00 0.00 N ATOM 391 CA LYS A 30 4.603 -0.919 3.281 1.00 0.00 C ATOM 392 C LYS A 30 5.117 0.363 3.917 1.00 0.00 C ATOM 393 O LYS A 30 6.102 0.937 3.449 1.00 0.00 O ATOM 394 CB LYS A 30 5.754 -1.871 2.925 1.00 0.00 C ATOM 395 CG LYS A 30 6.740 -2.137 4.051 1.00 0.00 C ATOM 396 CD LYS A 30 6.099 -2.863 5.221 1.00 0.00 C ATOM 397 CE LYS A 30 7.119 -3.121 6.318 1.00 0.00 C ATOM 398 NZ LYS A 30 6.519 -3.802 7.495 1.00 0.00 N ATOM 0 H LYS A 30 4.405 -0.707 1.216 1.00 0.00 H new ATOM 0 HA LYS A 30 3.956 -1.435 3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.332 -2.822 2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.298 -1.457 2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.571 -2.730 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.156 -1.191 4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.275 -2.269 5.616 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.676 -3.808 4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.930 -3.732 5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.558 -2.174 6.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.528 -3.157 8.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.538 -4.071 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.070 -4.655 7.721 1.00 0.00 H new ATOM 412 N ASN A 31 4.401 0.826 4.946 1.00 0.00 N ATOM 413 CA ASN A 31 4.708 2.076 5.654 1.00 0.00 C ATOM 414 C ASN A 31 5.035 3.206 4.678 1.00 0.00 C ATOM 415 O ASN A 31 5.939 4.010 4.911 1.00 0.00 O ATOM 416 CB ASN A 31 5.820 1.917 6.718 1.00 0.00 C ATOM 417 CG ASN A 31 7.128 1.343 6.197 1.00 0.00 C ATOM 418 OD1 ASN A 31 7.292 0.126 6.105 1.00 0.00 O ATOM 419 ND2 ASN A 31 8.063 2.213 5.851 1.00 0.00 N ATOM 0 H ASN A 31 3.584 0.340 5.316 1.00 0.00 H new ATOM 0 HA ASN A 31 3.801 2.345 6.196 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.020 2.892 7.162 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.450 1.273 7.516 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.959 1.883 5.493 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.888 3.214 5.943 1.00 0.00 H new